ergo
xyz_file_parser.cc File Reference

Functionality for parsing a file in xyz file format, storing the result as a molecule object. More...

#include <stdio.h>
#include <stdlib.h>
#include <memory.h>
#include <math.h>
#include <string.h>
#include <cassert>
#include "xyz_file_parser.h"
#include "output.h"
#include "memorymanag.h"
#include "units.h"
#include "atom_labels.h"
#include "utilities.h"

Functions

int readMoleculeFileInXyzFormat (Molecule &result, const char *fileName, int netCharge, bool expectPlainCharges)
 

Detailed Description

Functionality for parsing a file in xyz file format, storing the result as a molecule object.

Author
: Elias Rudberg responsible

Function Documentation

◆ readMoleculeFileInXyzFormat()

int readMoleculeFileInXyzFormat ( Molecule result,
const char *  fileName,
int  netCharge,
bool  expectPlainCharges 
)